Gaussian 09 GINC-KIMIK2022 CBGUSER 000178315 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 448.09559999999976 0 1 AuxInfo=1/0/N:22,23,24,17,18,20,21,11,16,13,15,8,14,6,7,19,9,12,10,1,2,5,4,3/E:(1,2,3)(6,7)(20,21)/rA:58BrBrSiOOCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s1s2s6s8;s8;s5s7;s9s11;s4s9;s12;s14s15;s9;s12;s3;s3;s3;s19;s19;s19;s6;s7;s8;s11;s11;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s5;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6217.inp" -scrdir="/scratch/" chk=000178315.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 79 79 28 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 27.9769284 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 3 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 10 4 19 20 21 14 12 43 7 8 10 25 9 12 26 10 11 27 13 14 17 13 28 29 15 18 30 31 16 32 16 33 34 35 36 37 38 39 40 41 42 22 23 24 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 1.941 1.8975 1.6749 1.8809 1.8842 1.8811 1.4262 1.4271 0.9712 1.5169 1.5116 1.5124 1.0825 1.5628 1.5541 1.0972 1.5005 1.4962 1.0854 1.5578 1.5555 1.5494 1.5306 1.0975 1.0962 1.5426 1.536 1.0949 1.0982 1.5314 1.1003 1.5268 1.0984 1.0979 1.0946 1.0806 1.0927 1.0964 1.0941 1.0949 1.0963 1.0949 1.5449 1.545 1.5448 1.0934 1.0941 1.0936 1.0929 1.0937 1.0943 1.0967 1.0963 1.097 1.0967 1.0969 1.0966 1.0947 1.0957 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 4 4 4 19 19 20 3 12 7 7 7 8 10 6 6 6 9 9 12 6 6 10 10 11 7 7 7 13 13 14 1 1 1 2 2 8 8 8 13 13 28 5 5 5 7 7 15 9 9 9 11 11 30 4 4 4 9 9 16 12 12 12 16 16 33 14 14 14 15 15 35 9 9 9 37 37 38 12 12 12 40 40 41 3 3 3 22 22 23 3 3 3 44 44 45 3 3 3 47 47 48 19 19 19 50 50 51 19 19 19 53 53 54 19 19 19 56 56 57 3 3 3 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 20 21 20 21 21 14 43 8 10 25 25 25 9 12 26 12 26 26 11 27 11 27 27 13 14 17 14 17 17 2 6 8 6 8 13 28 29 28 29 29 7 15 18 15 18 18 11 30 31 30 31 31 9 16 32 16 32 32 16 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 22 23 24 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 111.2838 109.6081 111.298 107.9891 108.5584 107.9876 119.465 108.5935 120.5655 118.282 113.6693 114.8919 119.6676 110.9908 114.3524 107.4568 114.2083 105.7588 103.1494 120.5506 117.4753 122.4141 117.5687 110.5318 107.0523 108.1402 113.6703 109.0183 108.621 110.213 109.0567 114.7406 116.0892 126.884 122.5416 114.4509 107.8488 110.2239 108.3335 109.9603 105.606 111.446 107.2903 107.7416 109.471 112.1646 108.5635 113.6971 109.7618 110.0288 110.3556 107.8507 104.7503 110.3706 109.01 108.7319 112.8729 107.3984 108.3511 113.2736 109.4377 109.9482 108.796 108.2023 106.9802 112.2278 112.3181 111.3334 110.8199 100.4295 109.0818 112.5695 110.8642 112.4795 106.5341 106.8884 107.1486 111.6092 110.6203 111.7048 108.3508 108.4509 105.8795 110.175 110.1931 110.1591 108.7559 108.7605 108.7564 111.1788 110.3893 110.8288 107.7262 108.554 108.0489 112.8195 112.9663 109.4728 111.1994 105.3723 104.3634 110.7214 112.0876 111.8863 106.9875 107.1699 107.7259 111.9851 111.8129 110.7792 107.6318 107.1551 107.2274 112.8006 112.3931 110.2363 107.9784 106.4108 106.6625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 19 20 21 4 4 4 20 20 20 21 21 21 4 4 4 19 19 19 21 21 21 4 4 4 19 19 19 20 20 20 3 3 3 43 43 43 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 25 25 6 6 6 12 12 12 26 26 26 6 6 6 9 9 9 26 26 26 11 11 27 27 6 6 6 10 10 10 27 27 27 7 7 7 14 14 14 17 17 17 7 7 7 13 13 13 17 17 17 7 7 7 13 13 13 14 14 14 8 8 8 28 28 28 29 29 29 5 5 5 7 7 7 18 18 18 5 5 5 7 7 7 15 15 15 4 4 4 9 9 9 32 32 32 12 12 12 33 33 33 34 34 34 3 3 3 23 23 23 24 24 24 3 3 3 22 22 22 24 24 24 3 3 3 22 22 22 23 23 23 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 4 4 4 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 14 14 14 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 14 14 14 22 23 24 22 23 24 22 23 24 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 9 16 32 7 15 18 9 12 26 9 12 26 9 12 26 11 27 11 27 1 2 1 2 13 14 17 13 14 17 13 14 17 5 15 18 5 15 18 5 15 18 1 2 1 2 13 28 29 13 28 29 13 28 29 11 30 31 11 30 31 11 30 31 4 16 32 4 16 32 4 16 32 37 38 39 37 38 39 37 38 39 9 30 31 9 30 31 9 30 31 16 33 34 16 33 34 16 33 34 40 41 42 40 41 42 40 41 42 15 35 36 15 35 36 15 35 36 14 35 36 14 35 36 14 35 36 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 179.3801 59.9985 -59.3901 -60.3424 59.6661 179.6651 59.9991 -179.9924 -59.9934 176.8395 -63.152 56.847 178.2126 -62.2917 57.3815 56.8258 176.3214 -64.0053 -60.3841 59.1115 178.7848 -32.9227 94.2634 -149.9121 89.8867 -142.9271 -27.1026 -153.2719 -26.0857 89.7388 -175.4913 60.0049 -57.929 66.371 -173.804 -57.082 29.6768 160.6539 -85.5114 99.0874 -129.9356 -16.1008 -112.7525 18.2246 132.0593 -5.4185 -145.412 136.5832 -3.4103 142.2039 -0.4743 -4.0123 -146.6905 -56.4379 -173.7718 63.5041 172.5103 55.1764 -67.5477 59.802 -57.5319 179.744 -65.3782 176.0947 55.5217 64.0128 -54.5142 -175.0873 178.2694 59.7424 -60.8306 -145.8052 -7.7577 -2.6578 135.3897 9.8687 -110.7565 134.4203 -62.2439 177.1309 62.3076 152.3477 31.7225 -83.1008 63.9083 -60.2397 -175.0064 -179.336 56.5159 -58.2507 -59.2176 176.6343 61.8677 -176.4412 -54.1816 65.1774 67.4979 -170.2425 -50.8835 -51.6336 70.6261 -170.015 73.3811 -167.3943 -47.4467 -167.5692 -48.3446 71.603 -48.196 71.0286 -169.0238 -40.0051 83.8214 -162.3011 80.3512 -155.8223 -41.9448 -164.6963 -40.8698 73.0077 -68.7452 169.6721 52.4435 52.3331 -69.2496 173.5217 175.0744 53.4918 -63.7369 179.4689 -59.8097 57.8635 56.4547 177.1761 -65.1506 -64.6423 56.0791 173.7524 177.8186 52.1701 -70.4937 54.7987 -70.8498 166.4864 -64.0079 170.3437 47.6798 -53.5791 72.8829 -171.9268 68.3628 -165.1752 -49.9849 -175.7462 -49.2842 65.9061 178.3409 -62.2775 58.8618 57.4676 176.8491 -62.0116 -60.8247 58.5568 179.6961 60.7152 -60.1773 -179.7196 -178.4226 60.6849 -58.8574 -60.1278 178.9797 59.4374 -63.2436 59.1232 177.9664 175.9123 -61.721 57.1222 57.6203 179.9871 -61.1698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 348 348 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 110321 LenC2= 20692 LenP2D= 63025. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 318 RedAO= T EigKep= 9.25D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00196 0.00226 0.00239 0.00253 0.00266 0.00289 0.00462 0.00554 0.00642 0.00877 0.00943 0.01023 0.01164 0.01348 0.01482 0.01732 0.01850 0.02091 0.02315 0.02950 0.03237 0.03485 0.04005 0.04089 0.04156 0.04499 0.04645 0.04694 0.04752 0.04805 0.04830 0.04868 0.04888 0.04992 0.04999 0.05020 0.05232 0.05330 0.05340 0.05357 0.05399 0.05413 0.05506 0.05537 0.05539 0.05556 0.05567 0.05685 0.05857 0.05878 0.05891 0.05929 0.05957 0.06264 0.06405 0.06675 0.07011 0.07097 0.07534 0.07782 0.08095 0.08136 0.08278 0.08374 0.08593 0.08858 0.09544 0.09963 0.10587 0.11717 0.12757 0.13070 0.13524 0.14201 0.14500 0.14615 0.14818 0.15069 0.15431 0.15663 0.15878 0.15960 0.15989 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16009 0.16010 0.16020 0.16025 0.16045 0.16057 0.16081 0.16095 0.16115 0.16264 0.16296 0.16520 0.16735 0.16931 0.17088 0.17778 0.18381 0.19887 0.20050 0.20554 0.20712 0.21031 0.21436 0.22586 0.23981 0.25900 0.26428 0.26928 0.27209 0.27807 0.28086 0.28162 0.28276 0.28541 0.28986 0.29142 0.29626 0.29878 0.30520 0.31298 0.32297 0.33673 0.33845 0.33914 0.33960 0.33962 0.33983 0.33994 0.34026 0.34038 0.34061 0.34067 0.34084 0.34100 0.34105 0.34127 0.34147 0.34203 0.34244 0.34268 0.34287 0.34304 0.34343 0.34371 0.34391 0.34407 0.34415 0.34478 0.34542 0.34774 0.35187 0.35402 0.35723 0.36456 0.37351 0.40282 0.41670 0.53125 RFO step: Lambda=-1.26473469D-07. 1 2 3 0.00161048 0.00000130 0.00000000 0.00000099 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 3.79350 3.76614 3.31617 3.66114 3.61558 3.61446 2.76168 2.81387 1.87273 2.89850 2.96198 2.88385 2.07455 2.97243 2.96235 2.10246 2.87515 2.89594 2.07283 2.94574 2.95382 2.92877 2.93408 2.08915 2.09319 2.92237 2.91882 2.09520 2.08867 2.91226 2.11459 2.91680 2.09578 2.08857 2.08563 2.09092 2.08055 2.08598 2.08715 2.08861 2.08715 2.09133 2.93575 2.93708 2.93696 2.09004 2.09005 2.08751 2.08762 2.08970 2.09062 2.09570 2.09195 2.08887 2.09171 2.08841 2.09593 2.09179 2.09236 2.09520 1.79328 1.90529 1.93143 1.96655 1.95477 1.90959 2.22070 1.90231 2.08114 2.14567 2.01768 2.00485 1.97925 1.92908 1.96282 1.87825 2.02447 1.83867 1.81677 2.08446 2.01885 2.17702 1.97106 1.99144 1.85597 1.87561 1.98823 1.89079 1.92544 1.92407 1.93012 2.03481 2.03965 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0.00006 0.00015 0.00018 0.00009 -0.00018 -0.00013 -0.00008 0.00003 0.00008 0.00013 -0.00010 -0.00004 0.00001 -0.00006 -0.00006 -0.00006 -0.00009 -0.00009 -0.00009 0.00000 0.00000 -0.00001 -0.00022 -0.00026 -0.00032 -0.00009 -0.00014 -0.00020 -0.00011 -0.00015 -0.00021 0.00095 0.00087 0.00095 0.00090 0.00081 0.00089 0.00100 0.00091 0.00099 -0.00091 -0.00091 -0.00091 -0.00099 -0.00099 -0.00099 -0.00105 -0.00104 -0.00105 -0.00035 0.00017 0.00004 0.00019 -0.00006 -0.00001 0.00026 -0.00012 -0.00001 -0.00007 -0.00007 0.00008 0.00004 0.00009 0.00000 -0.00002 0.00000 0.00006 -0.00001 0.00007 -0.00008 -0.00009 -0.00007 0.00000 -0.00001 0.00008 0.00001 -0.00002 0.00001 -0.00001 -0.00004 -0.00006 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00005 -0.00007 -0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00025 -0.00008 0.00095 0.00006 -0.00045 -0.00019 -0.00043 0.00006 0.00016 0.00019 0.00011 -0.00016 -0.00037 0.00004 0.00007 0.00000 -0.00008 -0.00004 0.00000 -0.00010 0.00008 -0.00012 0.00010 0.00001 0.00004 -0.00008 0.00012 -0.00004 -0.00009 0.00004 -0.00002 0.00022 0.00024 -0.00018 -0.00021 0.00007 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00013 -0.00010 0.00000 -0.00003 0.00003 -0.00004 0.00006 -0.00008 -0.00001 0.00005 -0.00003 0.00002 -0.00021 0.00003 -0.00007 -0.00001 0.00006 0.00021 0.00002 -0.00006 -0.00006 0.00013 0.00001 -0.00005 0.00004 -0.00007 0.00008 -0.00006 0.00004 -0.00004 0.00012 -0.00002 0.00006 -0.00014 -0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00006 0.00005 -0.00011 0.00007 -0.00019 0.00003 0.00005 0.00000 0.00005 -0.00016 0.00020 -0.00014 0.00005 0.00000 0.00005 0.00043 0.00025 -0.00065 0.00000 -0.00010 0.00007 0.00010 -0.00008 0.00004 0.00001 0.00004 -0.00011 0.00015 -0.00007 0.00003 -0.00007 -0.00004 0.00001 0.00015 -0.00009 0.00004 -0.00006 -0.00007 0.00003 0.00157 0.00167 0.00136 0.00012 0.00010 0.00006 -0.00009 -0.00011 -0.00015 -0.00064 -0.00066 -0.00070 -0.00137 -0.00128 -0.00117 -0.00105 -0.00096 -0.00085 -0.00037 -0.00028 -0.00018 -0.00243 -0.00198 -0.00216 -0.00243 -0.00198 -0.00216 -0.00281 -0.00236 -0.00254 -0.00003 0.00010 -0.00012 -0.00384 -0.00387 -0.00396 -0.00030 -0.00032 -0.00027 -0.00015 -0.00017 -0.00013 -0.00041 -0.00042 -0.00038 0.00026 0.00027 0.00047 0.00047 -0.00030 -0.00034 -0.00018 -0.00023 0.00028 0.00034 0.00027 0.00022 0.00028 0.00021 0.00028 0.00034 0.00027 -0.00026 -0.00019 -0.00015 -0.00021 -0.00015 -0.00010 -0.00030 -0.00023 -0.00019 0.00010 0.00011 0.00009 0.00010 -0.00016 -0.00016 -0.00012 -0.00012 -0.00012 -0.00008 -0.00014 -0.00013 -0.00010 -0.00016 -0.00021 -0.00018 -0.00025 -0.00030 -0.00027 -0.00028 -0.00032 -0.00029 -0.00006 -0.00018 0.00010 -0.00006 -0.00017 0.00011 0.00005 -0.00007 0.00022 -0.00017 -0.00027 -0.00027 -0.00010 -0.00020 -0.00020 -0.00017 -0.00028 -0.00028 0.00010 0.00006 0.00009 0.00010 0.00007 0.00010 0.00008 0.00005 0.00008 -0.00014 -0.00027 -0.00015 -0.00006 -0.00019 -0.00007 -0.00007 -0.00020 -0.00008 -0.00013 -0.00006 -0.00021 -0.00031 -0.00024 -0.00039 -0.00027 -0.00020 -0.00035 -0.00025 -0.00016 -0.00012 0.00000 0.00010 0.00013 -0.00019 -0.00010 -0.00006 0.00016 0.00006 0.00000 0.00018 0.00009 0.00002 0.00021 0.00011 0.00005 -0.00056 -0.00053 -0.00070 -0.00039 -0.00037 -0.00053 -0.00048 -0.00045 -0.00062 0.00067 0.00072 0.00073 0.00067 0.00071 0.00073 0.00072 0.00077 0.00078 -0.00035 -0.00038 -0.00038 -0.00045 -0.00049 -0.00049 -0.00054 -0.00057 -0.00057 3.79315 3.76630 3.31620 3.66133 3.61551 3.61444 2.76194 2.81375 1.87272 2.89844 2.96191 2.88394 2.07459 2.97252 2.96235 2.10245 2.87516 2.89600 2.07282 2.94581 2.95375 2.92867 2.93401 2.08915 2.09317 2.92245 2.91883 2.09518 2.08868 2.91225 2.11455 2.91674 2.09576 2.08858 2.08564 2.09087 2.08058 2.08599 2.08715 2.08862 2.08713 2.09131 2.93570 2.93701 2.93691 2.09004 2.09002 2.08751 2.08761 2.08971 2.09063 2.09568 2.09196 2.08887 2.09172 2.08842 2.09592 2.09181 2.09235 2.09520 1.79303 1.90522 1.93238 1.96661 1.95433 1.90940 2.22026 1.90237 2.08130 2.14586 2.01778 2.00469 1.97888 1.92912 1.96289 1.87825 2.02439 1.83863 1.81677 2.08436 2.01893 2.17690 1.97116 1.99146 1.85602 1.87553 1.98835 1.89075 1.92535 1.92411 1.93010 2.03503 2.03989 2.13200 2.11568 2.00674 1.86027 1.91381 1.90117 1.91752 1.85772 1.96190 1.82219 1.89924 1.91359 1.93476 1.92926 1.99073 1.89334 1.89472 1.91491 1.89909 1.86705 1.89940 1.93505 1.91190 1.95577 1.87105 1.88928 1.97463 1.88718 1.88456 1.91614 1.92420 1.87398 1.93491 1.91285 1.90724 1.92112 1.91636 1.87021 1.94763 1.90294 1.94374 1.90048 1.87255 1.89532 1.94288 1.91431 1.95201 1.89511 1.87047 1.88711 1.91168 1.90815 1.91765 1.90307 1.91087 1.91233 1.93242 1.94329 1.94194 1.87329 1.88701 1.88327 1.93831 1.94018 1.93472 1.88440 1.88715 1.87674 1.91891 1.95425 1.93756 1.87615 1.88649 1.88812 1.95314 1.93991 1.91869 1.88555 1.87594 1.88824 1.95487 1.95561 1.91602 1.88654 1.87349 1.87367 2.97197 0.88106 -1.22188 -1.04375 1.04053 3.13978 1.00405 3.08832 -1.09561 -3.11778 -1.03350 1.06575 3.07214 -1.12844 0.97316 1.09192 -3.10866 -1.00707 -1.09408 0.98852 3.09012 -0.93197 1.16650 -3.03026 1.05768 -3.12703 -1.04061 -3.03242 -0.93395 1.15248 -2.51391 1.61057 -0.47341 1.22513 -2.98515 -0.92484 0.56371 2.85692 -1.43547 1.78499 -2.20499 -0.21419 -1.93904 0.35417 2.34496 -0.03829 -2.52216 2.46902 -0.01485 2.53758 0.07329 -0.03311 -2.49739 -1.07526 -3.09701 1.04927 2.94717 0.92542 -1.21148 0.94876 -1.07298 3.07330 -1.11317 -3.13162 1.01677 1.13120 -0.88726 -3.02205 -3.14119 1.12354 -1.01125 -2.55197 -0.10524 0.00313 2.44985 0.05113 -2.05735 2.22167 -1.18925 2.98545 0.98129 2.54474 0.43626 -1.56789 1.13598 -1.00380 -3.02676 -3.13575 1.00766 -1.01530 -1.02821 3.11520 1.09224 -3.12483 -0.97850 1.09196 1.15968 -2.97718 -0.90671 -0.94863 1.19770 -3.01502 1.02915 3.12910 -1.06299 3.11486 -1.06837 1.02272 -1.08086 1.01909 3.11018 -0.61488 1.51308 -2.73290 1.47106 -2.68417 -0.64696 -2.78347 -0.65552 1.38169 -1.21789 2.93914 0.91664 0.88757 -1.23858 3.02210 3.02564 0.89948 -1.12302 -3.09221 -0.99448 1.09909 1.02484 3.12257 -1.06704 -1.10080 0.99694 3.09050 -3.11832 1.04071 -1.00383 1.03883 -1.08533 -3.12986 -1.02082 3.13821 1.09368 -0.98690 1.13240 -3.09601 1.12293 -3.04096 -0.98618 -3.09915 -0.97985 1.07493 3.11660 -1.08225 1.03002 1.02921 3.11354 -1.05737 -1.06279 1.02153 3.13381 1.09272 -1.01714 -3.10726 -3.10089 1.07244 -1.01768 -1.00979 -3.11965 1.07341 -1.05824 1.06531 -3.13771 3.12480 -1.03483 1.04533 1.03848 -3.12115 -1.04099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.009363 0.001611 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.465750e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 3 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 10 4 19 20 21 14 12 43 7 8 10 25 9 12 26 10 11 27 13 14 17 13 28 29 15 18 30 31 16 32 16 33 34 35 36 37 38 39 40 41 42 22 23 24 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 2.0074 1.993 1.7548 1.9374 1.9133 1.9127 1.4614 1.489 0.991 1.5338 1.5674 1.5261 1.0978 1.5729 1.5676 1.1126 1.5215 1.5325 1.0969 1.5588 1.5631 1.5498 1.5526 1.1055 1.1077 1.5464 1.5446 1.1087 1.1053 1.5411 1.119 1.5435 1.109 1.1052 1.1037 1.1065 1.101 1.1039 1.1045 1.1052 1.1045 1.1067 1.5535 1.5542 1.5542 1.106 1.106 1.1047 1.1047 1.1058 1.1063 1.109 1.107 1.1054 1.1069 1.1051 1.1091 1.1069 1.1072 1.1087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 4 4 4 19 19 20 3 12 7 7 7 8 10 6 6 6 9 9 12 6 6 10 10 11 7 7 7 13 13 14 1 1 1 2 2 8 8 8 13 13 28 5 5 5 7 7 15 9 9 9 11 11 30 4 4 4 9 9 16 12 12 12 16 16 33 14 14 14 15 15 35 9 9 9 37 37 38 12 12 12 40 40 41 3 3 3 22 22 23 3 3 3 44 44 45 3 3 3 47 47 48 19 19 19 50 50 51 19 19 19 53 53 54 19 19 19 56 56 57 3 3 3 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 20 21 20 21 21 14 43 8 10 25 25 25 9 12 26 12 26 26 11 27 11 27 27 13 14 17 14 17 17 2 6 8 6 8 13 28 29 28 29 29 7 15 18 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109.4849 109.5655 110.7285 111.3307 111.2727 107.3289 108.1177 107.9005 111.0322 111.1498 110.8884 107.9684 108.1315 107.5255 109.9395 111.9745 111.0119 107.4952 108.0856 108.1875 111.8982 111.1527 109.9309 108.0384 107.486 108.1878 111.9967 112.0536 109.7779 108.0945 107.3473 107.3517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 19 20 21 4 4 4 20 20 20 21 21 21 4 4 4 19 19 19 21 21 21 4 4 4 19 19 19 20 20 20 3 3 3 43 43 43 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 25 25 6 6 6 12 12 12 26 26 26 6 6 6 9 9 9 26 26 26 11 11 27 27 6 6 6 10 10 10 27 27 27 7 7 7 14 14 14 17 17 17 7 7 7 13 13 13 17 17 17 7 7 7 13 13 13 14 14 14 8 8 8 28 28 28 29 29 29 5 5 5 7 7 7 18 18 18 5 5 5 7 7 7 15 15 15 4 4 4 9 9 9 32 32 32 12 12 12 33 33 33 34 34 34 3 3 3 23 23 23 24 24 24 3 3 3 22 22 22 24 24 24 3 3 3 22 22 22 23 23 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 4 4 4 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 14 14 14 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 14 14 14 22 23 24 22 23 24 22 23 24 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 9 16 32 7 15 18 9 12 26 9 12 26 9 12 26 11 27 11 27 1 2 1 2 13 14 17 13 14 17 13 14 17 5 15 18 5 15 18 5 15 18 1 2 1 2 13 28 29 13 28 29 13 28 29 11 30 31 11 30 31 11 30 31 4 16 32 4 16 32 4 16 32 37 38 39 37 38 39 37 38 39 9 30 31 9 30 31 9 30 31 16 33 34 16 33 34 16 33 34 40 41 42 40 41 42 40 41 42 15 35 36 15 35 36 15 35 36 14 35 36 14 35 36 14 35 36 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 170.1912 50.3854 -70.0864 -59.8091 59.6121 179.8928 57.5331 176.9543 -62.765 -178.599 -59.1778 61.1029 176.0994 -64.5815 55.8249 62.6227 -178.0582 -57.6518 -62.6649 56.6542 177.0606 -53.2586 66.9491 -173.4976 60.7399 -179.0523 -59.499 -173.5836 -53.3758 66.1775 -144.0347 92.2726 -27.1176 70.4146 -170.8152 -52.7622 32.3152 163.7074 -82.2309 102.281 -126.3268 -12.2651 -111.0756 20.3166 134.3783 -2.2091 -144.5242 141.4378 -0.8773 145.4096 4.2187 -1.8863 -143.0772 -61.6244 -177.4653 60.1032 168.8475 53.0067 -69.4249 54.344 -61.4968 176.0716 -63.7648 -179.4176 58.2652 64.8251 -50.8277 -173.1449 -179.9598 64.3873 -57.9298 -146.2228 -6.0364 0.1739 140.3603 2.9384 -117.8687 127.2996 -68.1324 171.0605 56.2287 145.8107 25.0036 -89.8281 65.0961 -57.5019 -173.4107 -179.6506 57.7514 -58.1574 -58.8958 178.5062 62.5974 -179.0356 -56.0535 62.5592 66.4482 -170.5697 -51.957 -54.3553 68.6268 -172.7605 58.9753 179.2997 -60.8895 178.4739 -61.2017 58.6092 -61.9189 58.4055 178.2164 -35.2353 86.6892 -156.5892 84.2798 -153.7957 -37.0741 -159.4859 -37.5614 79.1602 -69.7718 168.4158 52.5281 50.8579 -70.9544 173.1578 173.3603 51.5479 -64.3398 -177.1633 -56.9758 62.9855 58.7365 178.924 -61.1147 -63.0558 57.1318 177.093 -178.652 59.6372 -57.5079 59.5204 -62.1904 -179.3355 -58.4775 179.8117 62.6667 -56.5544 64.8782 -177.3884 64.3285 -174.2389 -56.5054 -177.5801 -56.1475 61.586 178.6003 -61.978 59.0558 58.9918 178.4135 -60.5528 -60.8662 58.5555 179.5893 62.5696 -58.3191 -178.0751 -177.7061 61.4051 -58.3508 -57.8981 -178.7868 61.4572 -60.6126 61.0599 -179.7554 179.0638 -59.2637 59.921 59.5314 -178.796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 448.09559999999976 AuxInfo=1/0/N:22,23,24,17,18,20,21,11,16,13,15,8,14,6,7,19,9,12,10,1,2,5,4,3/E:(1,2,3)(6,7)(20,21)/rA:58BrBrSiOOCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s1s2s6s8;s8;s5s7;s9s11;s4s9;s12;s14s15;s9;s12;s3;s3;s3;s19;s19;s19;s6;s7;s8;s11;s11;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s5;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3226981 0.0747986 0.0699847 -9.94362 -9.93055 -9.92585 -9.90755 -9.90586 -9.89768 -9.89159 -9.89011 -9.88197 -9.88189 -9.87995 -9.87835 -9.87488 -9.87418 -9.86326 -9.86270 -9.86110 -5.07146 -3.48389 -3.48049 -3.48041 -0.94941 -0.92172 -0.85886 -0.77319 -0.75277 -0.73744 -0.72591 -0.71740 -0.68932 -0.67840 -0.64028 -0.62322 -0.61920 -0.61457 -0.60855 -0.60723 -0.58527 -0.57065 -0.52748 -0.52213 -0.50896 -0.49645 -0.47791 -0.46979 -0.45474 -0.44548 -0.42221 -0.41733 -0.41550 -0.40627 -0.39754 -0.39353 -0.38699 -0.38062 -0.37814 -0.37304 -0.36971 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22.65959 22.66849 22.68392 22.68967 22.69931 22.71988 22.72671 22.75551 22.77829 41.56677 41.61986 143.11167 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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-0.01612 -0.06405 0.09272 -0.12180 -0.01520 0.15955 -0.01490 -0.03208 0.00578 -0.00465 -0.00584 0.00816 -0.00453 -0.00640 -0.03865 -0.00863 -0.00470 0.00725 -0.00221 0.01996 0.01919 -0.00035 -0.03757 0.03035 0.06930 -0.03538 0.00607 -0.00469 -0.00049 0.00069 0.00495 -0.00071 -0.01152 -0.04468 0.01028 0.01037 0.04013 -0.01611 -0.00223 0.00677 -0.01877 -0.00314 0.01898 0.00590 0.00881 -0.02980 0.01302 -0.00427 -0.02626 -0.00209 -0.01907 -0.01323 0.00281 -0.02488 -0.02467 -0.03453 -0.01592 -0.00416 0.00567 -0.00406 0.03280 -0.00152 0.02242 -0.00849 -0.02615 0.02386 0.02036 -0.01991 0.01844 0.05086 -0.04830 0.01524 -0.05347 0.01876 -0.01429 0.00453 -0.01898 0.04388 -0.03184 -0.00385 -0.01714 -0.00124 0.04045 0.02399 -0.00960 0.02704 -0.00607 -0.04871 0.01706 0.00686 -0.01135 -0.01710 0.03098 0.01254 0.01048 0.01478 -0.05565 -0.01488 0.02835 0.01934 -0.02545 0.00514 -0.00898 0.03311 -0.02461 0.01368 0.01019 0.01491 -0.05033 0.01821 0.00525 0.00290 -0.02582 -0.01080 -0.00209 -0.01623 -0.01074 0.01493 0.03412 0.05174 0.00914 0.02171 -0.04898 -0.07786 -0.00432 0.07164 -0.01622 -0.00953 -0.01035 0.01242 -0.00059 0.00280 0.00395 0.00556 0.00086 0.02908 -0.02121 -0.01286 -0.06797 0.01527 -0.01219 -0.02636 0.01560 0.01527 0.00197 -0.03672 0.07541 -0.01677 -0.01147 0.03944 -0.12491 0.03088 0.06373 0.03253 0.03385 -0.01188 -0.00457 0.00850 0.02166 0.07655 0.08378 0.03335 0.02834 0.03539 -0.00912 -0.01011 0.07274 0.02388 0.10844 -0.03589 -0.04476 0.04997 -0.08494 -0.14670 0.07883 -0.06603 0.04354 0.12911 -0.12169 -0.14348 0.23576 0.53265 0.10693 -0.23695 0.07375 -0.10037 -0.28786 -0.10618 -0.58177 -0.41007 0.16021 0.09494 -0.31561 -0.09163 -0.22553 0.30404 -0.11059 0.21517 0.42108 -0.06764 0.16790 0.06663 0.06053 0.04140 0.25786 0.17797 -0.21334 0.08865 0.21334 -0.07311 -0.55937 -0.02100 0.29499 -0.03033 0.03231 0.03254 -0.00296 0.03210 0.04426 -0.00046 0.01374 0.01452 0.00093 -0.00650 0.04228 0.02794 0.00163 0.00177 0.00247 -0.00176 0.01420 0.00152 -0.00032 0.00032 -0.00550 -0.00541 -0.00565 0.00437 0.00136 -0.00177 0.00054 0.00116 0.00075 0.00025 0.00042 0.00104 0.00053 0.00040 -0.00061 0.00539 0.00020 0.00002 -0.00004 0.00010 -0.00008 0.00021 0.00020 0.00009 0.00024 0.00014 0.00006 -0.00082 0.00023 0.00003 -0.00003 0.00363 0.00023 -0.00104 -0.00127 -0.00094 0.00017 -0.00112 0.00272 0.00432 0.00121 0.00148 -0.00077 -0.00182 -0.00108 0.00044 -0.00087 -0.00054 0.00875 0.00162 0.00140 -0.00146 0.00509 0.00349 -0.00299 0.01606 0.00025 -0.00109 -0.00125 -0.00227 -0.00717 -0.00455 0.01508 -0.02282 -0.00496 -0.00140 0.00635 -0.00087 -0.00248 -0.02750 -0.01861 -0.00123 0.02839 -0.01932 0.00172 -0.01048 -0.01574 0.00338 -0.00097 0.01681 0.02687 -0.01523 0.01863 0.01386 -0.01663 -0.03934 0.05575 -0.08694 -0.00541 0.12422 -0.01617 -0.02802 0.00352 -0.00199 -0.00457 0.01383 -0.00373 -0.00269 -0.02990 0.00357 -0.00443 0.01580 -0.00181 0.02679 0.02603 -0.00222 -0.05015 0.04023 0.09175 -0.04320 0.01245 -0.00409 0.00074 0.00339 0.02046 0.01534 -0.01171 -0.12006 0.03277 -0.01234 0.33883 -0.07168 -0.00843 0.07376 -0.22547 0.09528 0.06577 0.20959 0.20602 -0.41122 0.00543 0.07894 0.02654 0.04051 -0.03103 -0.16982 0.21971 -0.47679 -0.35687 -0.68073 0.01849 0.21278 0.21311 -0.22890 0.47236 0.23238 0.12188 -0.04247 -0.31540 0.42282 0.30645 -0.31880 -0.07228 0.43849 0.01295 0.23566 -0.58514 0.36140 -0.06963 0.50723 -0.34555 0.71574 -0.29134 0.24650 -0.14632 -0.32186 0.75383 0.19830 -0.33569 -0.04337 -0.54468 -0.59379 0.40687 -0.05885 -0.28291 -0.11106 0.26950 0.22772 -0.09276 0.01338 -0.34284 -0.11626 0.01711 0.08476 -0.12807 0.15717 -0.04057 0.29009 -0.21704 0.12621 0.05043 0.11695 -0.44432 0.15134 0.01818 0.05371 -0.21167 -0.10512 0.00938 -0.22304 0.05665 0.23261 0.42931 -0.13409 -0.59848 0.36209 -0.57202 -0.72958 -0.01515 0.65862 -0.18546 0.02613 -0.04718 0.11878 -0.01063 -0.02704 0.05947 0.10491 0.02461 0.21758 -0.13434 -0.15894 -0.35479 0.13701 -0.04978 -0.47433 -0.00572 0.22167 -0.24581 0.06703 -0.06228 0.33944 -0.25192 0.10575 -1.04285 0.03415 0.54018 0.03518 0.19703 -0.01666 -0.00834 0.01929 0.17230 0.31211 0.17474 0.05125 -0.14006 -0.24915 -0.31917 0.00135 -0.61592 0.12132 -0.63301 0.48300 0.07161 -0.04558 0.52266 0.68834 -0.62482 0.21913 -0.35132 0.14396 0.24018 0.14008 -0.97682 -0.91022 -0.67643 0.50147 -0.16875 0.12417 0.26430 0.07248 1.33831 1.13190 -0.40694 -0.42105 0.87452 0.48665 0.47868 -0.42523 0.24220 -0.43869 -0.75146 0.43715 -0.25772 -0.16504 0.10649 -0.03192 -0.43903 -0.20141 0.57759 0.04927 -0.36635 0.25481 0.65775 -0.15193 0.01206 0.18429 0.00535 -0.03690 0.12719 -0.15532 -0.13853 -0.00538 -0.05570 -0.04983 0.06583 0.08627 -0.33587 -0.16427 -0.02442 -0.02512 -0.01753 0.00815 -0.01333 0.00293 0.01051 0.01198 0.07544 0.09304 0.10565 -0.08621 -0.02160 0.03124 -0.01579 0.04838 -0.01665 -0.00357 -0.01227 -0.01391 -0.00341 -0.00114 0.00069 -0.03595 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1.5842 -0.5862 0.0319 1.6895 -182.2165 -175.5787 -174.1059 3.8202 -9.1791 5.2308 -4.9161 1.7217 3.1945 3.8202 -9.1791 5.2308 226.9785 -53.3273 81.4345 46.5039 -52.2976 65.1208 35.0494 -16.8742 22.3845 -5.6490 -13231.5186 -2754.4592 -1550.2931 472.3623 -346.0246 295.4114 117.0787 -201.2476 71.0387 -2639.8702 -2406.7469 -709.4994 42.0797 -71.1006 93.9880 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 448.09559999999976 AuxInfo=1/0/N:22,23,24,17,18,20,21,11,16,13,15,8,14,6,7,19,9,12,10,1,2,5,4,3/E:(1,2,3)(6,7)(20,21)/rA:58BrBrSiOOCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s1s2s6s8;s8;s5s7;s9s11;s4s9;s12;s14s15;s9;s12;s3;s3;s3;s19;s19;s19;s6;s7;s8;s11;s11;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s5;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2894535 0.0750588 0.0700946 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 308 309 309 309 MxSgAt= 58 MxSgA2= 58. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 110321 LenC2= 20678 LenP2D= 62748. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 318 RedAO= T EigKep= 1.00D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 303 303 303 303 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 1 1 -1209.00048423157 -1208.73827938408 0.262204847491 -1209.32544315247 -0.587163768391 -1206.46629055743 2.859152595044 -1209.58849738115 -3.122206823721 -1209.69196062511 -0.103463243956 -1209.70593444346 -0.013973818351 -1209.70701595543 -0.001081511977 -1209.70709747874 -0.000081523302 -1209.70710710194 -0.000009623208 -1209.70710743610 -0.000000334153 -1209.70710752171 -0.000000085610 -1209.70710752582 -0.000000004117 -1209.70710752622 -0.000000000392 -1209.70710752624 -0.000000000020 -1209.70710752620 0.000000000034 -1209.70710753 16 1.187746743639e+03 -7.758494772850e+03 2.891741142889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325854 IEndB= 325854 NGot= 939524096 MDV= 939316325 LenX= 939316325 LenY= 939214760 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 6.23262102e-01 -2.30647105e-01 1.25350271e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 35 35 14 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027898765 -0.001314933 0.005046873 0.011584597 0.004792205 -0.028572904 0.033758377 -0.011497434 -0.021894410 -0.010725045 0.023773182 0.022324213 0.018886018 -0.014267633 0.022890335 0.016460197 -0.018636513 -0.006767611 0.012726254 -0.000950394 -0.001494707 0.003445368 0.017796947 0.009695241 0.004995700 0.005496591 0.005932723 -0.017563818 -0.003474744 0.021413862 0.012178330 0.005780033 0.000264967 -0.005596988 -0.003399664 -0.023857843 0.008573545 -0.001480108 -0.001071728 -0.016554713 -0.008716794 0.007288714 -0.007245380 0.004721632 0.010490370 -0.020217720 -0.006882142 -0.008195811 0.003801511 -0.001962893 0.000648441 -0.002440344 0.000844996 -0.002913861 0.007633856 0.010611922 0.012388298 -0.005023661 0.000259189 -0.001425957 0.015571726 -0.007695976 0.002010519 -0.001844454 0.000987196 0.000013311 -0.002052530 -0.000493630 0.001154459 -0.000099226 0.000725138 -0.000801406 -0.013336954 -0.004678117 0.000475888 0.000628845 0.003014012 -0.009258289 -0.010951254 -0.001370619 0.002330850 0.000718058 0.000933970 0.005606242 -0.001907008 0.006361811 -0.004362017 -0.002139787 -0.002010979 -0.008258266 0.006177629 -0.001029964 0.003035892 -0.003630150 0.001368867 -0.010918701 -0.004012647 0.001362739 -0.005559339 -0.003729989 -0.005118305 0.001813469 0.000413550 0.002227167 0.005012400 0.015115507 0.001406062 -0.002179877 -0.000148468 -0.005959741 0.000045924 0.004090924 0.005021972 -0.001955861 -0.007181222 0.001433780 0.001721376 -0.002509523 0.001642820 -0.006102318 0.003761034 -0.005281094 0.000376628 -0.007708223 0.004617122 0.001755296 -0.013388056 0.003105159 0.010796696 0.005937183 -0.001622414 -0.003172995 -0.005218370 -0.003164524 -0.005977681 -0.001203070 0.007054371 -0.002362140 -0.004389992 -0.003458718 0.002338057 -0.004838217 -0.004219333 -0.002793418 0.010414925 0.000788302 0.000604575 0.006511957 0.002816126 0.003716821 -0.000135725 0.001304376 -0.006680573 -0.005569899 0.000911170 0.002431390 0.000858683 -0.006721734 0.000661233 -0.005552562 0.001513681 0.002077902 0.006516013 0.004184924 0.002348995 0.000366842 -0.007367773 0.000771958 -0.000483763 0.001099787 -0.006940884 0.004170897 0.004818923 0.004034682 0.033758377 0.008704010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1209.74998285576 -1209.74999968608 -0.000016830315 -1209.74999905313 0.000000632950 -1209.74999987909 -0.000000825964 -1209.74999988485 -0.000000005764 -1209.74999988625 -0.000000001394 -1209.74999988634 -0.000000000091 -1209.74999988633 0.000000000005 -1209.74999989 8 1.186116637854e+03 -7.689604785483e+03 2.858340736372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325854 IEndB= 325854 NGot= 939524096 MDV= 939316325 LenX= 939316325 LenY= 939214760 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.461311 -18.758647 -18.735858 -10.012085 -9.962921 -9.945507 -9.937503 -9.935920 -9.914037 -9.910091 -9.907195 -9.899172 -9.894809 -9.889470 -9.889185 -9.885084 -9.885004 -9.879353 -9.877310 -9.875653 -9.873977 -9.864380 -5.079891 -3.492756 -3.489280 -3.488969 -0.926946 -0.891541 -0.839948 -0.764055 -0.740845 -0.731866 -0.720668 -0.714978 -0.682521 -0.675059 -0.637378 -0.621335 -0.617260 -0.612281 -0.605584 -0.605123 -0.583686 -0.563685 -0.522150 -0.513257 -0.501834 -0.491329 -0.473404 -0.463484 -0.448668 -0.435510 -0.418735 -0.412324 -0.407995 -0.397740 -0.393029 -0.387524 -0.382548 -0.379650 -0.375000 -0.370526 -0.367002 -0.363173 -0.356530 -0.352488 -0.349935 -0.347951 -0.344313 -0.338900 -0.335130 -0.332475 -0.330098 -0.324762 -0.317794 -0.314211 -0.313243 -0.308981 -0.304663 -0.300447 -0.293382 -0.287583 -0.283935 -0.282243 -0.276424 -0.273348 -0.268534 -0.264932 -0.255666 -0.250327 -0.244173 -0.240389 -0.232474 -0.225654 -0.216036 -0.205139 -0.085385 -0.053155 0.010348 0.021682 0.031688 0.038275 0.041792 0.047533 0.051936 0.064797 0.065519 0.066685 0.070489 0.077712 0.089195 0.089572 0.096434 0.102353 0.104932 0.109285 0.114209 0.115110 0.117035 0.121554 0.123926 0.129587 0.131765 0.133577 0.134390 0.137403 0.140762 0.144894 0.148728 0.152458 0.155330 0.156965 0.161170 0.165657 0.169582 0.172229 0.174588 0.176100 0.178451 0.183566 0.185292 0.188181 0.192488 0.197664 0.200905 0.204237 0.207854 0.213017 0.219724 0.223511 0.225878 0.229750 0.230291 0.233316 0.236228 0.244458 0.250405 0.254992 0.258905 0.260769 0.265735 0.270891 0.275625 0.281921 0.285273 0.288190 0.300842 0.305031 0.309783 0.317722 0.319161 0.323564 0.327725 0.336791 0.343520 0.351597 0.354750 0.365612 0.368516 0.372731 0.374430 0.379597 0.380876 0.389834 0.391460 0.395865 0.404530 0.407791 0.412613 0.417797 0.423142 0.425133 0.434032 0.437347 0.442454 0.444544 0.451492 0.457084 0.460253 0.462625 0.468793 0.470198 0.477570 0.485342 0.489270 0.502366 0.507349 0.517366 0.519560 0.528965 0.532040 0.538874 0.550747 0.553336 0.565266 0.583901 0.592481 0.597149 0.602582 0.606387 0.633797 0.653117 0.671297 0.675475 0.723081 0.740252 0.746825 0.773567 0.833904 0.840607 0.859979 0.871946 0.883791 0.891825 0.898783 0.914455 0.921877 0.930860 0.937476 0.941105 0.951498 0.957854 0.971226 0.985979 0.987562 0.994054 1.002249 1.024470 1.024770 1.051894 1.053400 1.060728 1.080623 1.090833 1.100194 1.102494 1.106405 1.119098 1.123471 1.132652 1.135931 1.140349 1.149310 1.156253 1.172810 1.176411 1.183713 1.191686 1.201323 1.208183 1.221218 1.228778 1.241681 1.253399 1.262900 1.266816 1.280134 1.286230 1.293678 1.303141 1.348392 1.358197 1.365718 1.386778 1.440280 1.486248 1.516247 1.553235 1.742084 1.837952 5.041614 5.065571 5.146217 5.680748 7.068728 7.521522 22.392992 22.498064 22.530300 22.570225 22.592906 22.603556 22.607317 22.619724 22.636796 22.648164 22.650988 22.661836 22.665765 22.675701 22.693845 22.700936 22.716032 22.738608 22.764213 41.544475 41.608837 143.045955 92.155631 29.117763 29.118205 15.961297 15.960931 15.959786 15.955768 15.956818 15.956236 15.958400 15.957658 15.960866 15.956245 15.956361 15.955058 15.955761 15.957046 15.956901 15.956993 15.955504 15.955519 15.955183 13.059885 12.092547 12.097445 12.096783 2.479188 2.503828 1.287582 1.240843 0.982001 0.657058 1.330733 1.362684 1.457091 1.461719 1.318811 1.413151 1.297973 1.343641 1.353519 1.467594 1.388431 1.408076 1.526226 1.315062 1.397581 1.363075 1.256086 1.168726 1.446242 1.100192 1.192591 1.056489 1.031243 1.147892 1.145145 1.180071 0.950829 1.062730 1.094010 1.051065 1.093411 1.215136 1.018758 0.999023 1.124444 1.003314 1.077945 1.189472 1.156604 1.111642 1.032175 1.190860 1.220326 1.217409 1.157516 1.335715 1.210063 1.225776 1.225938 1.225804 1.436348 1.362458 1.292875 1.241833 1.213951 1.464317 0.874423 1.333717 0.888643 1.482673 1.257776 1.765916 2.153061 2.093231 1.448950 1.309010 0.498619 1.030386 1.085449 0.952894 0.879462 0.923894 0.811124 0.832553 0.637909 1.151439 0.962032 1.055955 1.223989 0.976087 1.154752 1.550664 1.124318 1.081616 1.202220 1.333856 1.274592 1.188193 1.146813 1.113442 1.092418 1.326917 1.196596 1.226886 1.280479 1.081391 1.149338 1.279710 1.129573 1.167751 1.233031 1.066827 1.149580 0.985500 0.988398 1.347101 1.163856 1.339902 1.229771 1.167422 1.288189 1.430685 1.218573 1.265316 1.389945 1.347456 1.527147 1.376855 1.363373 1.354850 1.622540 1.385462 1.584297 1.529392 1.622837 1.448932 1.559767 1.512362 1.650368 1.445461 1.489449 1.366170 1.564411 1.454206 1.617584 1.305314 1.372687 1.725111 1.829611 1.709085 1.747735 1.719224 1.786185 1.778371 1.903228 1.798483 1.542956 1.613975 1.682080 1.801247 1.930071 1.546259 1.604492 1.317343 2.164199 1.873823 2.618696 2.180612 1.839293 2.075084 1.831483 2.143155 2.178871 1.902045 1.952132 1.680992 1.955753 1.530230 1.934915 1.814613 1.515112 1.745335 2.019255 1.404843 2.148574 1.975544 1.912369 1.849794 1.901391 2.217531 2.219986 2.219899 2.174987 1.849444 2.039463 2.068589 2.031299 2.195270 1.893866 2.125423 1.957401 2.073672 2.167388 2.302236 2.205997 2.226225 2.647234 2.725568 2.669627 2.884388 2.763450 2.893747 2.651335 2.809036 2.941496 3.010816 2.875466 2.894097 2.965503 3.019356 3.055508 2.978871 2.835811 3.002949 2.726308 2.854353 2.856275 2.831354 2.835617 2.688829 2.783225 2.724903 2.779619 2.868807 2.710397 2.846015 2.772217 2.774795 2.762789 2.706956 2.774139 2.783453 2.697598 2.908958 2.814275 2.801167 2.769034 2.748455 2.772525 2.760284 2.780180 2.748263 2.821180 2.888638 2.795933 2.671548 2.757796 2.856274 2.916285 2.898592 3.135905 2.966348 3.045808 3.167032 3.267073 3.245137 5.094923 5.193235 9.712019 9.732112 9.722516 22.198004 3.260637 3.405003 57.424335 57.409828 57.412120 57.411229 57.399225 57.402421 57.392466 57.405759 57.387674 57.389771 57.397712 57.395992 57.388395 57.375169 57.387717 57.384263 57.388557 57.398191 57.399248 105.846474 105.841767 369.962973 1.186116637854D+03 PT23545.600S 2017-09-14T00:30:40.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.21454 0.76255 0.92449 1.37170 1.36174 0.14027 0.53940 0.51975 0.01684 0.03199 0.02925 1.21450 0.78350 1.35694 1.33729 0.97542 0.48195 0.49920 0.18746 0.03202 0.03102 0.01734 0.74955 1.22052 0.89705 1.08270 0.81865 0.20341 1.97288 1.97629 1.97533 0.01153 0.00950 0.01018 0.40340 0.45884 0.44183 0.02237 0.11910 0.11226 1.13213 0.85969 0.90699 0.97313 1.01514 1.24502 1.23608 0.28361 0.49138 0.47317 1.13226 0.85949 0.93807 0.92397 1.14202 1.30981 1.02173 0.34542 0.50280 0.26031 1.17419 0.81397 0.73247 0.52875 0.91018 0.87195 0.88440 0.13566 0.04210 0.10799 1.17426 0.81386 0.71600 0.64312 0.85924 0.86851 0.92062 -0.02153 0.03248 0.13014 1.17420 0.81410 0.73497 0.49813 0.91532 0.87306 0.87859 0.09675 0.01425 0.11374 1.17435 0.81380 0.71681 0.56401 0.85140 0.86042 0.86345 -0.09342 -0.05722 -0.14855 1.17445 0.81398 0.70991 0.87085 0.75396 0.99233 0.79584 0.18036 0.23798 0.08420 1.17421 0.81415 0.72379 0.63332 0.86374 0.90206 0.92952 0.07861 0.16307 0.17784 1.17444 0.81385 0.74069 0.48189 0.91427 0.88086 0.72459 0.07274 0.01105 -0.06693 1.17425 0.81407 0.71977 0.66350 0.89717 0.86875 0.91259 0.21207 0.10113 0.25035 1.17440 0.81392 0.73851 0.57286 0.77024 0.87487 0.91523 0.01028 0.04738 0.13535 1.17424 0.81406 0.72085 0.65278 0.86118 0.91499 0.90635 0.08531 0.21372 0.19518 1.17418 0.81403 0.72236 0.62069 0.90223 0.87087 0.93406 0.08631 0.09626 0.24526 1.17418 0.81419 0.72058 0.73535 0.92437 0.94517 0.86248 0.23148 0.27884 0.16984 1.17420 0.81418 0.72503 0.71020 0.89390 0.91943 0.92052 0.16332 0.20980 0.24469 1.17429 0.81417 0.69634 0.65808 0.88977 0.86515 0.86065 0.11739 0.06700 0.03743 1.17410 0.81434 0.70205 0.82986 0.90880 0.91573 0.95891 0.24332 0.24719 0.29586 1.17412 0.81425 0.70271 0.85127 0.91609 0.95173 0.91196 0.27729 0.29061 0.24933 1.17425 0.81423 0.72392 0.69755 0.92716 0.85960 0.92304 0.23772 0.13187 0.22627 1.17425 0.81423 0.72368 0.69795 0.92654 0.92091 0.86273 0.23491 0.22567 0.13432 1.17425 0.81423 0.72395 0.69660 0.87203 0.92218 0.91582 0.16512 0.22148 0.21318 0.52207 0.21462 0.51771 0.28407 0.51858 0.18884 0.51810 0.25241 0.51511 0.25413 0.52057 0.24230 0.51622 0.22052 0.52497 0.27862 0.51765 0.27739 0.51579 0.25336 0.51631 0.22506 0.52838 0.24724 0.51486 0.21894 0.51354 0.25065 0.52014 0.26171 0.51442 0.25973 0.51195 0.24912 0.51705 0.26488 0.50038 0.16944 0.50711 0.24637 0.50853 0.25758 0.50738 0.24114 0.50915 0.22393 0.51024 0.25226 0.51102 0.23392 0.51454 0.27316 0.51606 0.26646 0.51364 0.25202 0.51625 0.26157 0.51354 0.25050 0.51461 0.27372 0.51666 0.26685 0.51615 0.26297 0.51349 0.26474 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 Br Br Si O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.087495 0.083364 1.514604 -0.616339 -0.435873 -0.201666 -0.136692 -0.113098 0.454941 -0.613845 -0.460309 0.252555 -0.613663 -0.053047 -0.538661 -0.466242 -0.856475 -0.775275 -0.180256 -1.090169 -1.139353 -0.715606 -0.715185 -0.718832 0.263314 0.198222 0.292581 0.229495 0.230755 0.237132 0.263262 0.196411 0.204954 0.230849 0.258637 0.224387 0.266199 0.235811 0.218149 0.225849 0.238929 0.218066 0.330174 0.246517 0.233896 0.251478 0.266921 0.237502 0.255067 0.212301 0.217478 0.234338 0.222180 0.235968 0.211665 0.216495 0.220876 0.221770 0.00000 -9.94551 -9.93750 -9.93592 -9.91404 -9.91009 -9.90719 -9.89917 -9.89481 -9.88947 -9.88919 -9.88508 -9.88500 -9.87935 -9.87731 -9.87565 -9.87398 -9.86438 -5.07989 -3.49276 -3.48928 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0.18818 0.19249 0.19766 0.20091 0.20424 0.20785 0.21302 0.21972 0.22351 0.22588 0.22975 0.23029 0.23332 0.23623 0.24446 0.25040 0.25499 0.25890 0.26077 0.26574 0.27089 0.27563 0.28192 0.28527 0.28819 0.30084 0.30503 0.30978 0.31772 0.31916 0.32356 0.32772 0.33679 0.34352 0.35160 0.35475 0.36561 0.36852 0.37273 0.37443 0.37960 0.38088 0.38983 0.39146 0.39587 0.40453 0.40779 0.41261 0.41780 0.42314 0.42513 0.43403 0.43735 0.44245 0.44454 0.45149 0.45708 0.46025 0.46262 0.46879 0.47020 0.47757 0.48534 0.48927 0.50237 0.50735 0.51737 0.51956 0.52897 0.53204 0.53887 0.55075 0.55334 0.56527 0.58390 0.59248 0.59715 0.60258 0.60639 0.63380 0.65312 0.67130 0.67548 0.72308 0.74025 0.74682 0.77357 0.83390 0.84061 0.85998 0.87195 0.88379 0.89183 0.89878 0.91445 0.92188 0.93086 0.93748 0.94111 0.95150 0.95785 0.97123 0.98598 0.98756 0.99405 1.00225 1.02447 1.02477 1.05189 1.05340 1.06073 1.08062 1.09083 1.10019 1.10249 1.10641 1.11910 1.12347 1.13265 1.13593 1.14035 1.14931 1.15625 1.17281 1.17641 1.18371 1.19169 1.20132 1.20818 1.22122 1.22878 1.24168 1.25340 1.26290 1.26682 1.28013 1.28623 1.29368 1.30314 1.34839 1.35820 1.36572 1.38678 1.44028 1.48625 1.51625 1.55324 1.74208 1.83795 5.04161 5.06557 5.14622 5.68075 7.06873 7.52152 22.39299 22.49806 22.53030 22.57023 22.59291 22.60356 22.60732 22.61972 22.63680 22.64816 22.65099 22.66184 22.66576 22.67570 22.69384 22.70094 22.71603 22.73861 22.76421 41.54448 41.60884 143.04595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.21615 0.76300 0.93502 1.36631 1.34300 0.17423 0.54689 0.51773 0.01692 0.03158 0.02813 1.21610 0.77739 1.35028 1.36553 0.93581 0.51161 0.54163 0.18679 0.03270 0.03472 0.01469 0.74957 1.22050 0.89745 1.08294 0.82029 0.25981 1.97014 1.97601 1.97410 0.01291 0.00961 0.01079 0.37457 0.45803 0.42895 0.07670 0.13663 0.10010 1.13223 0.85964 0.91138 0.97600 0.99409 1.25261 1.20484 0.31401 0.51641 0.48521 1.13237 0.85941 0.94332 0.93520 1.13759 1.28736 1.00701 0.35723 0.50281 0.29580 1.17430 0.81399 0.73304 0.55688 0.90124 0.84570 0.87740 0.12976 0.04725 0.12408 1.17432 0.81388 0.71632 0.65110 0.85415 0.85379 0.91477 -0.01027 0.01116 0.12766 1.17432 0.81410 0.73551 0.53228 0.88783 0.85213 0.87717 0.06463 0.04801 0.12858 1.17438 0.81383 0.71871 0.55752 0.84182 0.85667 0.86632 -0.07477 -0.04076 -0.12231 1.17468 0.81391 0.71307 0.91949 0.73261 0.97825 0.73688 0.16322 0.20801 0.10942 1.17428 0.81418 0.72325 0.64538 0.84123 0.89479 0.92773 0.08296 0.16480 0.18206 1.17453 0.81384 0.73983 0.52046 0.90652 0.88156 0.69332 0.03059 0.05530 -0.04347 1.17429 0.81406 0.71945 0.67831 0.89778 0.86050 0.90037 0.21361 0.08756 0.21285 1.17448 0.81393 0.73745 0.58441 0.73881 0.88075 0.90702 0.00025 0.03565 0.12076 1.17428 0.81412 0.72263 0.64753 0.85527 0.90462 0.90702 0.06577 0.18832 0.18741 1.17426 0.81408 0.72140 0.65755 0.87768 0.86469 0.93069 0.11471 0.11323 0.21824 1.17420 0.81420 0.71843 0.74327 0.92785 0.93722 0.85857 0.23568 0.26236 0.16360 1.17423 0.81422 0.72289 0.72344 0.88257 0.92171 0.91435 0.16458 0.20793 0.23576 1.17436 0.81420 0.69723 0.65964 0.86014 0.86133 0.86011 0.07538 0.07647 0.07938 1.17415 0.81439 0.70062 0.84272 0.90523 0.91425 0.93504 0.24377 0.24594 0.28617 1.17416 0.81439 0.70132 0.84182 0.90818 0.93499 0.91030 0.24567 0.28764 0.24178 1.17428 0.81424 0.72292 0.70600 0.91739 0.86118 0.91353 0.22226 0.14305 0.22277 1.17428 0.81426 0.72286 0.70562 0.92452 0.90697 0.86160 0.23536 0.20522 0.14593 1.17429 0.81426 0.72250 0.70580 0.86764 0.91482 0.90887 0.15062 0.22879 0.21620 0.51532 0.23281 0.50986 0.28837 0.51332 0.20369 0.51431 0.25842 0.50984 0.26296 0.51541 0.26311 0.51316 0.23141 0.51755 0.31534 0.51275 0.29453 0.51172 0.25982 0.51152 0.24097 0.51528 0.27943 0.50953 0.23186 0.50851 0.25014 0.51541 0.26745 0.50964 0.26434 0.50826 0.25782 0.51162 0.26164 0.49108 0.17939 0.50205 0.25643 0.50275 0.26150 0.50291 0.24892 0.50227 0.24849 0.50304 0.26340 0.50232 0.25998 0.50947 0.28244 0.51172 0.28060 0.50976 0.25585 0.51171 0.27915 0.50895 0.24783 0.50951 0.28520 0.51140 0.27372 0.51129 0.27513 0.50903 0.27496 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 Br Br Si O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.061059 0.032763 1.440881 -0.646416 -0.458098 -0.203639 -0.106874 -0.114576 0.408598 -0.549533 -0.450655 0.227532 -0.558780 0.006481 -0.466952 -0.486531 -0.835377 -0.761673 -0.158237 -1.062292 -1.060271 -0.697627 -0.696630 -0.703787 0.251876 0.201765 0.282995 0.227270 0.227205 0.221477 0.255432 0.167116 0.192720 0.228452 0.247503 0.205284 0.258612 0.241351 0.217145 0.226015 0.233918 0.226740 0.329539 0.241517 0.235754 0.248176 0.249234 0.233558 0.237698 0.208093 0.207679 0.234394 0.209148 0.243222 0.205288 0.214873 0.213581 0.216006 0.00000 7.80208100e-01 -1.68636020e-01 -1.32416273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9831 -0.4286 -0.3366 2.0566 -180.6606 -176.4439 -176.2373 5.9401 -10.8181 7.1127 -2.8800 1.3367 1.5433 5.9401 -10.8181 7.1127 198.8348 -59.7989 85.7813 46.7073 -58.2815 65.3664 38.0726 -18.1593 25.8655 -11.0949 -12854.6941 -3009.7034 -1699.4648 495.2805 -429.2790 344.7044 170.6934 -234.3917 134.6447 -2654.8082 -2387.0879 -797.9835 82.2756 -72.2821 118.1310 0 -1209.7499999 4.623E-9 2.168E-5 -2.1412198,0.9937883,1.1474316,4.4163113,-8.0430016,5.288119 C01 [X(C19H34Br2O2Si1)] 0.7802081 -0.168636 -0.1324163 @ 0.000015733 -0.000008300 -0.000005249 -0.000002095 0.000004340 -0.000007665 -0.000082177 -0.000060856 0.000004106 0.000059003 0.000074173 0.000007213 -0.000023929 -0.000057469 -0.000035668 0.000041610 -0.000069377 0.000000880 -0.000038886 0.000006667 -0.000023044 -0.000021712 0.000035379 -0.000001460 0.000037294 -0.000021522 0.000049855 -0.000025489 -0.000002357 0.000046293 0.000016306 -0.000037935 -0.000006525 -0.000027446 0.000026509 0.000024601 -0.000019873 0.000037031 0.000000022 -0.000030564 0.000007323 -0.000040894 0.000083888 -0.000005192 0.000007298 -0.000033342 -0.000045718 -0.000021964 -0.000005141 0.000009343 -0.000039800 0.000014562 -0.000009440 0.000005262 0.000020484 0.000044045 0.000011097 -0.000022450 -0.000037167 -0.000031381 0.000000496 -0.000003849 0.000003513 0.000014679 -0.000011290 0.000026876 -0.000002856 -0.000017763 -0.000032812 -0.000030249 0.000015367 0.000004262 -0.000011519 0.000016274 0.000002480 0.000002961 -0.000001885 0.000009811 0.000002424 -0.000009180 0.000006559 -0.000002524 -0.000002647 0.000007616 -0.000003981 0.000001162 0.000014684 -0.000003552 -0.000007200 0.000009091 -0.000000505 0.000004183 0.000007486 0.000008403 0.000010879 0.000005704 -0.000010276 -0.000000814 -0.000000499 -0.000003813 -0.000003225 -0.000011539 0.000000751 -0.000003543 -0.000001594 -0.000000816 0.000016762 0.000008571 0.000003982 -0.000009783 0.000007713 0.000003480 -0.000006754 0.000002615 0.000004947 -0.000007994 0.000010966 0.000003288 -0.000001797 -0.000002335 -0.000000825 0.000000415 0.000000270 0.000004683 -0.000014640 0.000000628 0.000028812 0.000027170 0.000007776 -0.000001663 0.000014580 0.000009846 0.000014460 0.000016635 -0.000001623 -0.000001068 0.000017470 0.000017534 0.000017302 0.000001884 -0.000017163 -0.000005265 0.000001337 -0.000008475 0.000010839 0.000039585 -0.000010563 -0.000007606 0.000002429 -0.000006458 -0.000006208 0.000009898 0.000000561 -0.000004669 -0.000001682 -0.000010858 0.000011987 0.000003264 0.000001119 0.000005129 0.000003897 -0.000002144 -0.000002102 0.000001413 0.000004988 0.000006250 0.000000622 -0.000004240 -0.000005634 0.000007101 0.000002904 0.000004482 0.000002244 -0.000006248 448.09559999999976 AuxInfo=1/0/N:22,23,24,17,18,20,21,11,16,13,15,8,14,6,7,19,9,12,10,1,2,5,4,3/E:(1,2,3)(6,7)(20,21)/rA:58BrBrSiOOCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s1s2s6s8;s8;s5s7;s9s11;s4s9;s12;s14s15;s9;s12;s3;s3;s3;s19;s19;s19;s6;s7;s8;s11;s11;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s5;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000178315 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C19H34Br2O2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 448.09559999999976 0 1 AuxInfo=1/0/N:22,23,24,17,18,20,21,11,16,13,15,8,14,6,7,19,9,12,10,1,2,5,4,3/E:(1,2,3)(6,7)(20,21)/rA:58BrBrSiOOCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s1s2s6s8;s8;s5s7;s9s11;s4s9;s12;s14s15;s9;s12;s3;s3;s3;s19;s19;s19;s6;s7;s8;s11;s11;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s5;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5731.inp" -scrdir="/scratch/" chk=000178315-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 79 79 28 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 27.9769284 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000583 0.000123 0.117002 0.022699 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.691671e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2435.3974373115 318 714 318 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F C19H34Br2O2Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 448.09559999999976 AuxInfo=1/0/N:22,23,24,17,18,20,21,11,16,13,15,8,14,6,7,19,9,12,10,1,2,5,4,3/E:(1,2,3)(6,7)(20,21)/rA:58BrBrSiOOCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s1s2s6s8;s8;s5s7;s9s11;s4s9;s12;s14s15;s9;s12;s3;s3;s3;s19;s19;s19;s6;s7;s8;s11;s11;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s5;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2894535 0.0750588 0.0700946 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 110321 LenC2= 20678 LenP2D= 62748. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 318 RedAO= T EigKep= 1.00D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 304 304 305 305 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 1 1 -1209.07886469257 -1208.76265810180 0.316206590770 -1209.28104907662 -0.518390974813 -1203.13171671755 6.149332359063 -1209.55072818299 -6.419011465436 -1209.73079145784 -0.180063274853 -1209.74773604878 -0.016944590940 -1209.74959444539 -0.001858396613 -1209.74978725354 -0.000192808146 -1209.74980132878 -0.000014075244 -1209.74980321837 -0.000001889584 -1209.74980345304 -0.000000234669 -1209.74980349718 -0.000000044147 -1209.74980350134 -0.000000004153 -1209.74980350170 -0.000000000362 -1209.74980350165 0.000000000049 -1209.74980350 16 1.186117575163e+03 -7.689605407315e+03 2.858340591338e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326386 IEndB= 326386 NGot= 402653184 MDV= 402444881 LenX= 402444881 LenY= 402343316 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652282 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 175 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 3.08D+02 4.43D+00. AX will form 175 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 3.36D+01 6.79D-01. 174 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 1.62D-01 7.02D-02. 174 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 7.38D-05 7.09D-04. 80 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 6.65D-09 6.53D-06. 4 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 4.09D-13 5.12D-08. 2 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 8.90D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 783 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.745 -3.172 236.328 5.058 -1.254 234.447 455.687 -1.442 383.880 11.060 -23.167 432.062 (Enter /mnt/data/applications/G09/g09/l716.exe) PT17276.300S 2017-09-14T01:54:11.000+02:00 -65.46129 -18.75866 -18.73588 -10.01208 -9.96292 -9.94552 -9.93751 -9.93592 -9.91403 -9.91009 -9.90720 -9.89916 -9.89482 -9.88948 -9.88919 -9.88510 -9.88500 -9.87934 -9.87729 -9.87562 -9.87394 -9.86438 -5.07988 -3.49275 -3.48927 -3.48896 -0.92695 -0.89155 -0.83995 -0.76406 -0.74085 -0.73187 -0.72066 -0.71499 -0.68253 -0.67507 -0.63736 -0.62134 -0.61724 -0.61228 -0.60558 -0.60512 -0.58370 -0.56369 -0.52215 -0.51326 -0.50184 -0.49133 -0.47341 -0.46349 -0.44867 -0.43551 -0.41874 -0.41232 -0.40800 -0.39774 -0.39303 -0.38752 -0.38254 -0.37964 -0.37499 -0.37053 -0.36700 -0.36317 -0.35651 -0.35248 -0.34993 -0.34794 -0.34431 -0.33890 -0.33513 -0.33248 -0.33010 -0.32477 -0.31780 -0.31421 -0.31325 -0.30899 -0.30467 -0.30045 -0.29339 -0.28758 -0.28394 -0.28225 -0.27642 -0.27335 -0.26853 -0.26494 -0.25567 -0.25033 -0.24418 -0.24039 -0.23248 -0.22566 -0.21604 -0.20515 -0.08539 -0.05315 0.01037 0.02168 0.03170 0.03830 0.04179 0.04755 0.05196 0.06479 0.06552 0.06668 0.07051 0.07772 0.08920 0.08959 0.09644 0.10235 0.10493 0.10928 0.11421 0.11512 0.11704 0.12156 0.12393 0.12959 0.13176 0.13358 0.13440 0.13740 0.14076 0.14492 0.14874 0.15247 0.15532 0.15696 0.16118 0.16565 0.16958 0.17224 0.17459 0.17609 0.17846 0.18357 0.18530 0.18817 0.19249 0.19766 0.20090 0.20423 0.20786 0.21301 0.21972 0.22350 0.22587 0.22974 0.23028 0.23331 0.23623 0.24446 0.25039 0.25498 0.25889 0.26077 0.26574 0.27091 0.27563 0.28191 0.28527 0.28819 0.30084 0.30504 0.30980 0.31773 0.31915 0.32357 0.32774 0.33680 0.34352 0.35160 0.35475 0.36560 0.36852 0.37276 0.37442 0.37960 0.38088 0.38982 0.39145 0.39586 0.40454 0.40779 0.41262 0.41780 0.42314 0.42514 0.43405 0.43735 0.44247 0.44453 0.45146 0.45706 0.46024 0.46259 0.46877 0.47019 0.47757 0.48529 0.48926 0.50231 0.50734 0.51738 0.51953 0.52897 0.53204 0.53889 0.55077 0.55336 0.56531 0.58391 0.59255 0.59719 0.60259 0.60642 0.63381 0.65315 0.67133 0.67554 0.72311 0.74033 0.74686 0.77356 0.83392 0.84060 0.86003 0.87195 0.88381 0.89183 0.89882 0.91446 0.92190 0.93086 0.93751 0.94111 0.95151 0.95786 0.97122 0.98598 0.98757 0.99406 1.00227 1.02447 1.02477 1.05190 1.05341 1.06074 1.08064 1.09083 1.10020 1.10250 1.10642 1.11909 1.12347 1.13266 1.13594 1.14036 1.14931 1.15624 1.17282 1.17642 1.18371 1.19168 1.20131 1.20819 1.22122 1.22877 1.24168 1.25340 1.26291 1.26682 1.28014 1.28622 1.29367 1.30315 1.34839 1.35818 1.36571 1.38678 1.44030 1.48624 1.51622 1.55322 1.74210 1.83793 5.04163 5.06561 5.14623 5.68077 7.06878 7.52151 22.39299 22.49806 22.53032 22.57022 22.59291 22.60358 22.60735 22.61973 22.63679 22.64816 22.65100 22.66186 22.66576 22.67571 22.69384 22.70092 22.71603 22.73861 22.76421 41.54446 41.60882 143.04597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 Br Br Si O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.061091 0.032577 1.441363 -0.646282 -0.458189 -0.204124 -0.106334 -0.114353 0.408688 -0.549312 -0.450900 0.227913 -0.558941 0.005873 -0.467291 -0.486482 -0.835291 -0.761851 -0.157887 -1.062417 -1.059881 -0.697647 -0.696529 -0.703911 0.251984 0.201583 0.282981 0.227297 0.227235 0.221499 0.255479 0.167199 0.192794 0.228492 0.247562 0.205303 0.258583 0.241333 0.217150 0.226038 0.233951 0.226776 0.329567 0.241457 0.235704 0.248106 0.249083 0.233421 0.237570 0.208051 0.207644 0.234330 0.209098 0.243173 0.205221 0.214888 0.213556 0.216009 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br Br Si O O C C C C C C C C C C C C C C C C C C C 0.061091 0.032577 1.441363 -0.646282 -0.128622 0.047860 0.095249 0.168628 0.408688 -0.549312 0.003632 0.227913 -0.081962 0.173072 -0.046005 -0.033618 -0.118225 -0.075087 -0.157887 -0.337150 -0.339807 -0.047623 -0.039037 -0.059457 0.00000 7.83702438e-01 1.65050369e-02 1.98207552e-01 3.21744673e+02 -3.17179466e+00 2.36327652e+02 5.05755021e+00 -1.25400932e+00 2.34446640e+02 -37.5951 -15.6196 -10.9323 -5.6803 -0.0014 -0.0013 -0.0006 3.6744 21.4425 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -36.8404 -14.0704 21.3445 29.3272 47.3740 52.8276 66.9149 82.5739 88.5971 112.1055 117.1338 125.9404 138.1755 145.3667 163.6261 171.8795 185.4423 196.3804 199.7868 201.9975 207.6245 209.6899 220.7170 231.7526 238.9852 250.1931 255.9310 260.0406 268.8035 278.4102 289.3619 306.1629 316.9391 320.7452 334.8347 364.0327 378.8272 383.6732 389.1340 391.8875 428.2901 435.5722 439.0034 458.8105 493.1699 530.7518 553.3824 562.9716 593.7983 643.8284 654.7163 680.2381 688.2041 743.0221 751.7279 754.2290 765.8602 785.6208 807.7241 811.1520 813.5241 843.2365 855.0424 878.9230 893.7400 898.4584 911.4057 932.6546 934.6726 940.7357 945.4247 947.2192 965.1980 988.8386 994.6197 1003.3556 1007.7694 1010.6285 1020.2199 1031.4107 1044.5154 1058.4792 1062.9791 1084.0552 1098.5120 1127.4322 1144.5813 1148.1645 1171.8865 1180.2795 1196.9425 1198.0694 1201.6647 1206.3115 1223.9693 1248.9947 1251.9434 1257.9587 1272.9773 1290.9369 1291.7661 1298.9290 1302.7647 1313.6815 1322.1009 1333.0938 1339.4213 1343.7941 1358.6168 1361.9833 1369.6790 1372.2703 1373.3212 1384.8262 1387.7735 1397.3924 1436.8447 1440.5207 1447.7445 1448.2581 1450.6272 1461.3283 1461.8612 1466.3901 1468.7274 1469.0328 1470.0832 1472.2626 1475.0529 1479.8343 1480.6207 1483.6285 1493.3619 1506.8649 2872.2626 2944.0069 2953.0825 2953.7322 2958.0895 2974.5615 2976.5959 2979.3266 2980.7256 2981.4671 2991.6700 2994.6965 3009.3568 3036.5887 3040.5240 3040.8642 3047.0769 3051.2952 3054.6595 3058.0963 3064.4214 3069.1312 3073.8749 3074.6357 3076.4130 3078.9633 3080.6441 3085.0396 3088.7432 3088.8007 3089.8726 3107.3645 3112.2049 3555.5450 1.2309 3.4688 5.2295 4.0661 2.8431 3.0076 7.7412 5.2540 3.1126 1.5752 3.4090 3.3204 3.0463 2.9698 3.0227 2.1557 1.9600 2.6532 2.0588 1.2694 2.0585 1.7483 1.8345 1.8131 1.3463 1.8495 1.8628 1.1272 2.2425 2.5786 2.8916 3.3180 3.2778 2.6244 3.2215 2.9557 2.5946 2.4863 2.5356 4.1544 3.4170 3.5033 3.1552 4.2412 2.9339 3.1554 2.6998 3.3210 3.4146 3.5969 3.9462 3.4738 2.5549 4.2262 3.1929 2.6536 3.2998 1.2351 1.9375 2.1492 2.5897 3.3222 2.3762 1.7813 1.5573 2.0105 1.8948 1.8082 1.5190 1.7008 2.0430 1.3242 2.0423 2.3015 1.7123 1.4219 1.9247 1.3838 1.8649 2.8958 1.9836 1.9829 1.7178 2.1811 1.9531 1.9648 1.7977 2.0684 2.1767 1.6861 2.8083 2.0571 2.7475 2.2866 1.3228 1.7465 1.6282 1.4568 1.4112 1.2698 1.3801 1.2099 1.4855 1.2938 1.5117 1.5519 1.4384 1.4556 1.4509 1.5348 1.1911 1.1866 1.9335 1.2213 1.2085 1.1952 1.0553 1.0532 1.0527 1.0835 1.0511 1.0501 1.0711 1.0480 1.0592 1.0559 1.0680 1.0531 1.0841 1.0680 1.0558 1.0490 1.0534 1.0590 1.0824 1.0810 1.0355 1.0363 1.0366 1.0385 1.0615 1.0352 1.0349 1.0608 1.0575 1.0407 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